4-[(7S)-2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

C26H32ClN5O4 — CID 138479449

About 4-[(7S)-2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

4-[(7S)-2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 138479449) has the molecular formula C26H32ClN5O4 and a molecular weight of 514.03 g/mol. Its IUPAC name is 4-[(7S)-2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(7S)-2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 138479449
• Molecular Formula: C26H32ClN5O4
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.21
• IUPAC Name: 4-[(7S)-2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)N1c2ccc3c(nc(C(C)Cn4ccc(Cl)n4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C
• InChI: InChI=1S/C26H32ClN5O4/c1-15(14-30-13-12-22(27)29-30)24-28-23-19-9-4-16(2)31(26(35)36-3)20(19)10-11-21(23)32(24)18-7-5-17(6-8-18)25(33)34/h10-13,15-18H,4-9,14H2,1-3H3,(H,33,34)/t15?,16-,17?,18?/m0/s1
• InChIKey: HWOWLOFMYRGPGJ-SGJHSXLPSA-N
• XLogP: 5.41
• TPSA: 102.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(7S)-2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[(7S)-2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 138479449) is 4-[(7S)-2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[(7S)-2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[(7S)-2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C(C)Cn4ccc(Cl)n4)n3C3CCC(C(=O)O)CC3)c2CC[C@@H]1C.

What is the InChIKey of 4-[(7S)-2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The InChIKey is HWOWLOFMYRGPGJ-SGJHSXLPSA-N. The full InChI is InChI=1S/C26H32ClN5O4/c1-15(14-30-13-12-22(27)29-30)24-28-23-19-9-4-16(2)31(26(35)36-3)20(19)10-11-21(23)32(24)18-7-5-17(6-8-18)25(33)34/h10-13,15-18H,4-9,14H2,1-3H3,(H,33,34)/t15?,16-,17?,18?/m0/s1.

What are the key properties of 4-[(7S)-2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

4-[(7S)-2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 514.03 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7S)-2-[1-(3-chloropyrazol-1-yl)propan-2-yl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138479449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).